Compound Detail
CHEMBL5169545
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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@@H](C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5169545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXISVNOQTGJKDU-STKGUFTHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
2.99
ALogP
7
HBA
2
HBD
106.6
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.6 | nM | 8.8 | Cytotoxicity against human Jurkat-TAg cells assessed as cell growth inhibition m... | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33974423 | 10.1021/acs.jnatprod.1c00100 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine